Hyperpolarizability - Wikipedia
网页The hyperpolarizability, a nonlinear-optical property of a molecule, is the second order electric susceptibility per unit volume. [1] The hyperpolarizability can be calculated using quantum chemical calculations developed in several software packages. [2][3][4] See nonlinear optics.
Hyperpolarizability - an overview | ScienceDirect Topics
网页Hyperpolarizability refers to a nonlinear response of a material to an applied electric field, where the dipole moment is proportional to the second and higher powers of the field intensity. This property leads to phenomena such as second and third harmonic generation in optoelectronic materials.
Hyperpolarizability - an overview | ScienceDirect Topics
网页The common techniques for the determination of the cubic NLO properties of molecules address different frequency combinations possible for γ (− ω4; ω1,ω2,ω3 ). Currently, the most popular techniques are third-harmonic generation (THG), Z-scan, and degenerate four-wave mixing (DFWM).
Polarizabilities and hyperpolarizabilities | Chemical Modelling
网页2009年9月14日 · The static polarizability and first hyperpolarizability of formaldehyde, thioformaldehyde, urea, formamide, and thioformamide have been calculated at different levels of approximations in order to assess basis set effects as well as to address the performance of several DFT exchange-correlation functionals with …
First-order hyperpolarizability of organic molecules: hyper …
网页2020年1月1日 · The finite field (FF) method is widely used for calculating the molecular hyperpolarizabilities of molecules and oligomers because of its low computational cost and ease of implementation. The method only requires calculating the energy of …
Large First Hyperpolarizabilities in Push-Pull Polyenes by ... - AAAS
网页1994年1月28日 · Conjugated organic compounds with 3-phenyl-5-isoxazolone or N,N′-diethylthiobarbituric acid acceptors have large first molecular hyperpolarizabilities (β) in comparison with compounds with 4-nitrophenyl acceptors.
网页2017年8月18日 · This letter solves the problem of determining the exact fundamental limits of nonlinear optics by delineating the first procedure for computing the first and second hyperpolarizabilities con-sistent with on- and off-diagonal quantum mechanical sum rules.
Molecular hyperpolarizabilities | The Journal of Chemical Physics …
网页1993年2月15日 · We report a systematic study of the first and second hyperpolarizabilities of several small molecules at a consistent level of theory and basis sets.
Frequency-dependent polarizabilities, hyperpolarizabilities, and ...
网页1999年8月15日 · Coupling strength integration, which connects a noninteracting system with an interacting system, is introduced by using the time-dependent Hellmann–Feynman theorem. Coupled perturbed time-dependent Kohn–Sham equations are derived from the variational condition to the quasienergy functional with respect to parameters.
网页hyperpolarizabilities have been also computed by means of ab-initio quantum mechanical approach (TDHF). Besides, the highest occupied molecular orbitals (HOMOs) and the lowest unoccupied
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